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Compound Detail

CHEMBL381933

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COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381933
Phase Preclinical
Structure Type MOL
InChI Key WXGRJUOKJYCCFN-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
4.78
ALogP
6
HBA
1
HBD
69.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClNO5S
MW 407.88
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.38 7.38 42.0 4
SCLC
CHEMBL612541
 IC50 6.67 6.67 216.0 1
Tubulin
CHEMBL2095182
 IC50 5.6 5.6 2500.0 3
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 42.0 nM 7.38 Inhibition of growth of MCF7 cells 16451061
MCF7 IC50 = 42.0 nM 7.38 Growth inhibition of human MCF7 cells assessed as G2/M DNA content after 48 hrs 15566282
MCF7 IC50 = 42.0 nM 7.38 Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay 19601594
MCF7 IC50 = 42.0 nM 7.38 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 26132075
SCLC IC50 = 216.0 nM 6.67 Inhibition of growth of SCLC cells 16451061
Tubulin IC50 = 2500.0 nM 5.6 Inhibition of tubulin polymerization 16451061
Tubulin IC50 = 2500.0 nM 5.6 Inhibition of tubulin polymerization 15566282
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of tubulin polymerization after 20 mins by spectrophotometry 19601594
Tubulin IC50 = 2500.0 nM 5.6 Inhibition of MAP-rich tubulin (unknown origin) assembly measured every 30 secs ... 26132075

Literature References

PubMed DOI Target Context # Activities
16451061 10.1021/jm050809s Tubulin 2
15566282 10.1021/jm049360d Tubulin 2
19601594 10.1021/jm900016t Unchecked 2
26132075 10.1021/acs.jmedchem.5b00310 Tubulin 2
16451061 10.1021/jm050809s MCF7 1
16451061 10.1021/jm050809s SCLC 1
16451061 10.1021/jm050809s Heat shock protein HSP 90-alpha 1
16451061 10.1021/jm050809s SK-BR-3 1
16451061 10.1021/jm050809s MDA-MB-468 1
15566282 10.1021/jm049360d MCF7 1
17497841 10.1021/jm061479u Tubulin 1
19601594 10.1021/jm900016t MCF7 1
26132075 10.1021/acs.jmedchem.5b00310 MCF7 1

Data from ChEMBL 36 via Core Engine